N-(1-{7-[(4-ethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 346824
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCC)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C23H29N5O3/c1-4-30-19-7-5-18(6-8-19)15-27-11-9-21-25-26-22(28(21)13-12-27)16(2)24-23(29)20-10-14-31-17(20)3/h5-8,10,14,16H,4,9,11-13,15H2,1-3H3,(H,24,29)
• InChIKey: ZNHDCOVQXPGFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-ethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(1-{7-[(4-ethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylfuran-3-carboxamide
• 别名: N-{1-[7-(4-ethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.446304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5289418
• LogD (pH = 7.4): 1.230833
• Log P: 1.9021881
• 摩尔折射率: 120.6219 cm^3
• 极化性: 44.820454 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.38
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5